Reaction Details Report a problem with these data
Target
Tumor necrosis factor
Ligand
BDBM309968
Substrate
n/a
Meas. Tech.
Enzymatic Inhibitory Assay
IC50
105±n/a nM
Citation
 Xu, Z; Lou, Y Fused heterocyclic compound, preparation method therefor, pharmaceutical composition, and uses thereof US Patent  US9656996 Publication Date 5/23/2017 
Target
Name:
Tumor necrosis factor
Synonyms:
Cachectin | TNF | TNF-a | TNF-alpha | TNFA | TNFA_HUMAN | TNFSF2 | Tumor necrosis factor (TNF-alpha) | Tumor necrosis factor (TNFa) | Tumor necrosis factor alpha (TNFα) | Tumor necrosis factor ligand superfamily member 2 | Tumor necrosis factor, membrane form | Tumor necrosis factor, soluble form | tumor necrosis factor alpha
Type:
Enzyme
Mol. Mass.:
25645.11
Organism:
Homo sapiens (Human)
Description:
P01375
Residue:
233
Sequence:
MSTESMIRDVELAEEALPKKTGGPQGSRRCLFLSLFSFLIVAGATTLFCLLHFGVIGPQREEFPRDLSLISPLAQAVRSSSRTPSDKPVAHVVANPQAEGQLQWLNRRANALLANGVELRDNQLVVPSEGLYLIYSQVLFKGQGCPSTHVLLTHTISRIAVSYQTKVNLLSAIKSPCQRETPEGAEAKPWYEPIYLGGVFQLEKGDRLSAEINRPDYLDFAESGQVYFGIIAL
  
Inhibitor
Name:
BDBM309968
Synonyms:
US9656996, Compound 35
Type:
Small organic molecule
Emp. Form.:
C30H39FN6O5S
Mol. Mass.:
614.731
SMILES:
COc1ncc(cc1NS(C)(=O)=O)-c1nc(nc2c(O[C@H]3CCC(CC3)N3CCCCC3)cc(F)cc12)N1CCOCC1 |r,wU:20.20,(-6.45,-7.86,;-5.11,-8.63,;-5.11,-10.17,;-6.45,-10.94,;-6.45,-12.48,;-5.11,-13.25,;-3.78,-12.48,;-3.73,-10.92,;-2.4,-10.15,;-1.06,-10.92,;.27,-11.69,;-1.83,-12.25,;-.3,-9.58,;-5.11,-14.79,;-3.78,-15.56,;-3.78,-17.1,;-5.11,-17.87,;-6.45,-17.1,;-7.78,-17.87,;-7.78,-19.41,;-8.87,-20.5,;-8.47,-21.99,;-9.56,-23.08,;-11.05,-22.68,;-11.45,-21.19,;-10.36,-20.1,;-12.14,-23.77,;-13.62,-23.37,;-14.71,-24.46,;-14.31,-25.95,;-12.83,-26.35,;-11.74,-25.26,;-9.11,-17.1,;-9.11,-15.56,;-10.45,-14.79,;-7.78,-14.79,;-6.45,-15.56,;-2.45,-17.87,;-2.45,-19.41,;-1.11,-20.18,;.22,-19.41,;.22,-17.87,;-1.11,-17.1,)|
Structure:
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